| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SEALED TUBE |
Source details _diffrn_source.type | Agilent SuperNova |
Temperature [K] _diffrn.ambient_temp | 120 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2015-02-25 |
Detector _diffrn_detector.type | AGILENT ATLAS CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5406 |
| Software | |
Data reduction _software.classification | CrysalisPro |
Data scaling _software.classification | Aimless (0.7.2) |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0230) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 32 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 53.272 53.272 113.051 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54060 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 13.810 | 13.810 | 2.050 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.000 | 8.940 | 2.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.088 | 0.042 | 0.446 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.110 | 0.053 | 0.606 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.065 | 0.032 | 0.407 |
Total number of observations _reflns_shell.number_measured_all | - | 233 | 1824 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 12897 | 117 | 933 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs _reflns_shell.meanI_over_sigI_obs | 7.40 | 30.40 | 1.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.5 | 68.4 | 96.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.5 | 2.0 | 2.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.993 | 0.995 | 0.596 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6QPD |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-02-13 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 13.8 - 2.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2074 / 0.2687 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1BSY |